2-butyl-4-(1-carboxyethenyl)-4,6-bis(2-ethylhexyl)hepta-2,5-dienedioic acid

C30H50O6 — CID 88742098

IUPAC2-butyl-4-(1-carboxyethenyl)-4,6-bis(2-ethylhexyl)hepta-2,5-dienedioic acid
SMILESC=C(C(=O)O)C(C=C(CCCC)C(=O)O)(C=C(CC(CC)CCCC)C(=O)O)CC(CC)CCCC
InChIInChI=1S/C30H50O6/c1-7-12-15-23(10-4)18-26(29(35)36)21-30(22(6)27(31)32,19-24(11-5)16-13-8-2)20-25(28(33)34)17-14-9-3/h20-21,23-24H,6-19H2,1-5H3,(H,31,32)(H,33,34)(H,35,36)
InChIKeyOGNJGINJXUNJPZ-UHFFFAOYSA-N
MW506.72 g/mol
LogP8.04
Rot. Bonds21

About 2-butyl-4-(1-carboxyethenyl)-4,6-bis(2-ethylhexyl)hepta-2,5-dienedioic acid

2-butyl-4-(1-carboxyethenyl)-4,6-bis(2-ethylhexyl)hepta-2,5-dienedioic acid (PubChem CID 88742098) has the molecular formula C30H50O6 and a molecular weight of 506.72 g/mol. Its IUPAC name is 2-butyl-4-(1-carboxyethenyl)-4,6-bis(2-ethylhexyl)hepta-2,5-dienedioic acid.

Molecular Properties

Compound Name2-butyl-4-(1-carboxyethenyl)-4,6-bis(2-ethylhexyl)hepta-2,5-dienedioic acid
PubChem CID88742098
Molecular FormulaC30H50O6
Molecular Weight506.72 g/mol
Exact Mass506.36
IUPAC Name2-butyl-4-(1-carboxyethenyl)-4,6-bis(2-ethylhexyl)hepta-2,5-dienedioic acid
SMILESC=C(C(=O)O)C(C=C(CCCC)C(=O)O)(C=C(CC(CC)CCCC)C(=O)O)CC(CC)CCCC
InChIInChI=1S/C30H50O6/c1-7-12-15-23(10-4)18-26(29(35)36)21-30(22(6)27(31)32,19-24(11-5)16-13-8-2)20-25(28(33)34)17-14-9-3/h20-21,23-24H,6-19H2,1-5H3,(H,31,32)(H,33,34)(H,35,36)
InChIKeyOGNJGINJXUNJPZ-UHFFFAOYSA-N
XLogP8.04
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.72
LogP ≤ 58.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-butyl-4-(1-carboxyethenyl)-4,6-bis(2-ethylhexyl)hepta-2,5-dienedioic acid with MolForge

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Related Compounds

azane;2-(2-ethylhexyl)but-2-enedioic acid
CID 173356782
2-(3-ethylheptyl)-4-methylidenepent-2-enedioic acid
CID 87395007
2-(2-ethylhexyl)-2-(2-methoxy-2-oxoethyl)-3-methylidenebutanedioic acid
CID 22289581
4-ethyl-2-(2-ethylhexyl)-5-methylidene-4-(2-phenylethenyl)hex-2-enedioic acid;5-(2-hydroxyethoxycarbonyl)-2-methylhexa-2,5-dienoic acid
CID 70134482
2,3-dioctylbut-2-enedioic acid;bis(2-(2-ethylhexyl)but-2-enedioic acid)
CID 173274924
2-(3-ethenoxy-3-oxopropylidene)-4-ethyloctanoic acid
CID 173168206
4-butyl-4-(1-carboxyethenyl)-2-(3-ethoxypropyl)-6-(3-methoxypropyl)hepta-2,5-dienedioic acid
CID 88637073
5-ethyl-2-(hydroxymethyl)non-2-enoic acid
CID 57299484
4,4-bis(2-ethylhexyl)heptanedioic acid
CID 172816539
7-ethyl-2-methylundec-1-en-5-one
CID 139807060
3-ethyloctanoic acid;neodymium
CID 174650378
zinc bis(3-ethylheptanoate)
CID 159696376

Frequently Asked Questions

What is the IUPAC name of 2-butyl-4-(1-carboxyethenyl)-4,6-bis(2-ethylhexyl)hepta-2,5-dienedioic acid?
The IUPAC name of 2-butyl-4-(1-carboxyethenyl)-4,6-bis(2-ethylhexyl)hepta-2,5-dienedioic acid (CID 88742098) is 2-butyl-4-(1-carboxyethenyl)-4,6-bis(2-ethylhexyl)hepta-2,5-dienedioic acid.
What is the SMILES notation for 2-butyl-4-(1-carboxyethenyl)-4,6-bis(2-ethylhexyl)hepta-2,5-dienedioic acid?
The canonical SMILES for 2-butyl-4-(1-carboxyethenyl)-4,6-bis(2-ethylhexyl)hepta-2,5-dienedioic acid is C=C(C(=O)O)C(C=C(CCCC)C(=O)O)(C=C(CC(CC)CCCC)C(=O)O)CC(CC)CCCC.
What is the InChIKey of 2-butyl-4-(1-carboxyethenyl)-4,6-bis(2-ethylhexyl)hepta-2,5-dienedioic acid?
The InChIKey is OGNJGINJXUNJPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50O6/c1-7-12-15-23(10-4)18-26(29(35)36)21-30(22(6)27(31)32,19-24(11-5)16-13-8-2)20-25(28(33)34)17-14-9-3/h20-21,23-24H,6-19H2,1-5H3,(H,31,32)(H,33,34)(H,35,36).
What are the key properties of 2-butyl-4-(1-carboxyethenyl)-4,6-bis(2-ethylhexyl)hepta-2,5-dienedioic acid?
2-butyl-4-(1-carboxyethenyl)-4,6-bis(2-ethylhexyl)hepta-2,5-dienedioic acid has a molecular weight of 506.72 g/mol, XLogP of 8.04, 21 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4-(1-carboxyethenyl)-4,6-bis(2-ethylhexyl)hepta-2,5-dienedioic acid is sourced from PubChem (CID 88742098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).